Abstract
Electronic band structure calculations using the ab initio full potential linearized augmented plane wave (FLAPW) method are reported for Sr 2FeMoO 6 (SFMO) double perovskites presenting oxygen vacancies or/and antisite defects. We show that the total magnetic moment is much more reduced for structures with oxygen vacancies (approximately 2 μ B per vacancy) than for structures without. We investigate also the stability of an antiparallel (AP) magnetic moment on Fe antisites and we show that these solutions are highly unstable relative to the parallel (P) solution, even if the presence of O vacancies reduces the difference between P and AP solutions. Finally, we exhibit that the half-metallic character is preserved for SFMO containing only nearly isolated oxygen vacancies.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.